#include "para.h"
#include "md.h"
#include "test.h"
#include "para.h"
#include "autocorr_CUDA.cuh"
#include<iostream>

using namespace std;

int main() {
	ofstream outfile;

	Evolve();

	outfile.open("..\\result\\begin.txt"); // Can be opened with MS EXCEL.
	outfile << 1 << endl;
	outfile.close();



	cout << "Computing autocorrelation" << endl;
	double *a = autoccor_store_CUDA();

	outfile.open("..\\result\\temp.txt"); // Can be opened with MS EXCEL.
	outfile << 1 << endl;
	outfile.close();

	vector<double>acf = mol_sys::autocorr_store();
	//output_file_acf(acf);

	outfile.open("..\\result\\end.txt"); // Can be opened with MS EXCEL.
	outfile << 1 << endl;
	outfile.close();

	cout << "Computing self-diffusion" << endl;
	cout << mol_sys::Diffusion_Coefficient(acf) << endl;
	//cout << Diffusion_Coefficient_CUDA() << endl;



	cout << "Finished" << endl;



	//for (int i = 0; i < 100; i++) {
	//	cout << "********************************************************************************************"	}
}


//int main() {
//	initialize_PIMD(mirror);
//	mol_sys::staging_transform();
//	output_file_initial_coord_PIMD_transform();
//}


